2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid

C13H17N3O4 — CID 110491055

IUPAC2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNc1ccccc1C1(NC(=O)NC(CO)C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c14-9-4-2-1-3-8(9)13(5-6-13)16-12(20)15-10(7-17)11(18)19/h1-4,10,17H,5-7,14H2,(H,18,19)(H2,15,16,20)
InChIKeyFJAQMRXPAORECH-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.00
Rot. Bonds5

About 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid

2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 110491055) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID110491055
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNc1ccccc1C1(NC(=O)NC(CO)C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c14-9-4-2-1-3-8(9)13(5-6-13)16-12(20)15-10(7-17)11(18)19/h1-4,10,17H,5-7,14H2,(H,18,19)(H2,15,16,20)
InChIKeyFJAQMRXPAORECH-UHFFFAOYSA-N
XLogP0.00
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea
CID 110491079
2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 110490983
1-[1-(2-aminophenyl)cyclopropyl]-3-propylurea
CID 110491057
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
(2R)-3-hydroxy-2-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 80757359
(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 64694950
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 104741912
2-[(2-amino-2-phenylacetyl)amino]-3-hydroxypropanoic acid
CID 61157194
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
(2R)-3-hydroxy-2-[(4-phenylpiperidine-4-carbonyl)amino]propanoic acid
CID 80756050

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid (CID 110491055) is 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid is Nc1ccccc1C1(NC(=O)NC(CO)C(=O)O)CC1.
What is the InChIKey of 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is FJAQMRXPAORECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-4-2-1-3-8(9)13(5-6-13)16-12(20)15-10(7-17)11(18)19/h1-4,10,17H,5-7,14H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.00, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 110491055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).